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FePd5

Alexandria ALEX

Alex-ID: agm008250996 · Space group: P4/mmm (#123)

Basic Information

Formula
FePd5
Alex-ID
agm008250996
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
89.39
ų
Cell a
2.7597
Å
Cell b
2.7597
Å
Cell c
11.7374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePd5
Fe
1.00 · 16.7%
Pd
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.0596
eV/atom
Corrected total energy
-34.7847
eV
Raw total energy
-34.7847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.5609
Total magnetisation
4.5365
μB

Additional Information

Prototype ID

AB5_332_spg139

Decomposition

FePd5

Computed at

2024-04-21 19:19:04.489731

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008250996).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008250996
data_agm008250996
_cell_length_a     2.75969
_cell_length_b     2.75969
_cell_length_c     11.73739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       89.39076
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.84753 1.00000
  Pd2 Pd 0.00000 0.00000 0.15247 1.00000
  Pd3 Pd 0.50000 0.50000 0.67210 1.00000
  Pd4 Pd 0.50000 0.50000 0.32790 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
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